title: Estimating the fates of organic contaminants in an aquifer using QSAR.
abstract: The quantitative structure activity relationship (QSAR) model, BIOWIN, was modified to more accurately estimate the fates of organic contaminants in an aquifer. The predictions from BIOWIN were modified to include oxidation and sorption effects. The predictive model therefore included the effects of sorption, biodegradation, and oxidation. A total of 35 organic compounds were used to validate the predictive model. The majority of the ratios of predicted half-life to measured half-life were within a factor of 2 and no ratio values were greater than a factor of 5. In addition, the accuracy of estimating the persistence of organic compounds in the sub-surface was superior when modified by the relative fraction adsorbed to the solid phase, 1/Rf, to that when modified by the remaining fraction of a given compound adsorbed to a solid, 1 - fs.
authors.affiliation: Research Division for Industry & Environment, Korea Atomic Energy Research Institute, Geumgu 29, Jeongeup, Jeollabuk-do, 580-185, Republic of Korea. seungjoolim@gmail.com
authors.forename: Seung Joo
authors.initials: SJ
authors.lastname: Lim
authors.forename: Peter
authors.initials: P
authors.lastname: Fox
mesh_terms: D060587:Groundwater; D008962:Models, Theoretical; D009930:Organic Chemicals / Q000032:analysis*; D021281:Quantitative Structure-Activity Relationship; D014874:Water Pollutants, Chemical / Q000032:analysis*
chemical_list: D009930:Organic Chemicals; D014874:Water Pollutants, Chemical